Crystal structure, Hirshfeld surface analysis and DFT study ofN-(2-nitrophenyl)maleimide

Abstract

The title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two molecules in the asymmetric unit, which are linked by C—H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H...O/O...H, H...C/C...H and H...H interactions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6–311+G(d,p), wB97XD/Def2TZVPP and LC-wpbe/6–311(2 d,2p)] in order to determine the stability, structural and electronic properties of the title molecule with a view to its potential applications and photochemical and copolymer properties.